REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kih_1_C DATA FIRST_RESID 23 DATA SEQUENCE SDPLVVAANI IGILHLILWI LDRLFFKSIY RFFEHGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 23 S HA 0.000 4.471 4.470 0.002 0.000 0.327 23 S C 0.000 174.600 174.600 0.001 0.000 1.055 23 S CA 0.000 58.201 58.200 0.001 0.000 1.107 23 S CB 0.000 63.201 63.200 0.001 0.000 0.593 24 D N 6.869 127.269 120.400 0.001 0.000 2.378 24 D HA 0.255 4.895 4.640 -0.000 0.000 0.265 24 D C -1.348 174.953 176.300 0.000 0.000 1.229 24 D CA -1.071 52.929 54.000 0.000 0.000 0.914 24 D CB 1.288 42.088 40.800 -0.000 0.000 1.140 24 D HN -0.003 8.368 8.370 0.001 0.000 0.516 25 P HA -0.131 4.290 4.420 0.002 0.000 0.223 25 P C 1.058 178.358 177.300 0.001 0.000 1.144 25 P CA 1.179 64.279 63.100 0.001 0.000 0.783 25 P CB 0.295 31.996 31.700 0.001 0.000 0.771 26 L N -1.084 120.139 121.223 -0.000 0.000 2.007 26 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 26 L C 1.333 178.202 176.870 -0.002 0.000 1.073 26 L CA 3.081 57.920 54.840 -0.001 0.000 0.744 26 L CB -0.381 41.677 42.059 -0.003 0.000 0.898 26 L HN -0.313 7.868 8.230 -0.001 0.049 0.435 27 V N -1.500 118.413 119.914 -0.002 0.000 2.379 27 V HA -0.416 3.701 4.120 -0.004 0.000 0.245 27 V C 2.386 178.480 176.094 -0.001 0.000 1.044 27 V CA 4.047 66.346 62.300 -0.003 0.000 1.036 27 V CB -0.372 31.449 31.823 -0.003 0.000 0.664 27 V HN -0.577 7.612 8.190 -0.002 0.000 0.453 28 V N -0.069 119.846 119.914 0.001 0.000 2.255 28 V HA -0.610 3.512 4.120 0.003 0.000 0.247 28 V C 1.217 177.314 176.094 0.004 0.000 1.051 28 V CA 4.808 67.110 62.300 0.003 0.000 1.018 28 V CB -0.617 31.208 31.823 0.003 0.000 0.641 28 V HN -0.138 8.053 8.190 0.000 0.000 0.445 29 A N -1.303 121.519 122.820 0.003 0.000 1.852 29 A HA -0.452 3.872 4.320 0.006 0.000 0.217 29 A C 1.829 179.417 177.584 0.005 0.000 1.215 29 A CA 3.197 55.237 52.037 0.005 0.000 0.641 29 A CB -1.111 17.891 19.000 0.003 0.000 0.838 29 A HN -0.435 7.603 8.150 0.002 0.113 0.450 30 A N -2.001 120.820 122.820 0.002 0.000 1.948 30 A HA -0.443 3.878 4.320 0.002 0.000 0.220 30 A C 1.907 179.494 177.584 0.004 0.000 1.177 30 A CA 3.032 55.070 52.037 0.000 0.000 0.636 30 A CB -0.940 18.056 19.000 -0.006 0.000 0.815 30 A HN -0.458 7.693 8.150 0.000 0.000 0.449 31 N N -1.765 116.937 118.700 0.004 0.000 2.091 31 N HA -0.317 4.426 4.740 0.005 0.000 0.193 31 N C 2.127 177.646 175.510 0.014 0.000 1.021 31 N CA 3.323 56.377 53.050 0.007 0.000 0.862 31 N CB -0.249 38.242 38.487 0.006 0.000 1.018 31 N HN 0.047 8.340 8.380 0.002 0.088 0.429 32 I N -0.478 120.100 120.570 0.015 0.000 2.286 32 I HA -0.407 3.776 4.170 0.022 0.000 0.245 32 I C 1.801 177.935 176.117 0.029 0.000 1.104 32 I CA 3.652 64.964 61.300 0.021 0.000 1.397 32 I CB 0.147 38.158 38.000 0.017 0.000 1.072 32 I HN -0.403 7.714 8.210 0.012 0.100 0.417 33 I N -0.316 120.269 120.570 0.026 0.000 2.454 33 I HA -0.490 3.705 4.170 0.043 0.000 0.254 33 I C 1.667 177.815 176.117 0.052 0.000 1.156 33 I CA 3.306 64.628 61.300 0.036 0.000 1.433 33 I CB -0.300 37.713 38.000 0.021 0.000 1.082 33 I HN -0.437 7.707 8.210 0.018 0.077 0.432 34 G N 0.001 108.824 108.800 0.038 0.000 2.425 34 G HA2 -0.253 3.735 3.960 0.047 0.000 0.213 34 G HA3 -0.253 3.721 3.960 0.024 0.000 0.213 34 G C 0.541 175.486 174.900 0.076 0.000 1.201 34 G CA 1.876 47.003 45.100 0.046 0.000 0.799 34 G HN 0.104 8.270 8.290 0.025 0.140 0.534 35 I N 2.540 123.142 120.570 0.053 0.000 2.657 35 I HA -0.393 3.810 4.170 0.055 0.000 0.261 35 I C 0.826 176.982 176.117 0.065 0.000 1.212 35 I CA 2.410 63.742 61.300 0.053 0.000 1.453 35 I CB 0.165 38.187 38.000 0.036 0.000 1.092 35 I HN -0.463 7.771 8.210 0.039 0.000 0.452 36 L N 0.796 122.064 121.223 0.075 0.000 2.023 36 L HA -0.449 3.924 4.340 0.056 0.000 0.205 36 L C 0.654 177.587 176.870 0.106 0.000 1.073 36 L CA 3.914 58.799 54.840 0.076 0.000 0.745 36 L CB -0.429 41.673 42.059 0.071 0.000 0.900 36 L HN -0.283 7.831 8.230 0.072 0.158 0.435 37 H N -0.068 119.031 119.070 0.048 0.000 2.426 37 H HA -0.379 4.236 4.556 0.098 0.000 0.298 37 H C 2.009 177.408 175.328 0.117 0.000 1.107 37 H CA 3.789 59.882 56.048 0.075 0.000 1.298 37 H CB 0.656 30.436 29.762 0.030 0.000 1.377 37 H HN -0.511 7.896 8.280 0.213 0.000 0.519 38 L N -0.300 120.981 121.223 0.096 0.000 2.007 38 L HA -0.279 4.103 4.340 0.070 0.000 0.205 38 L C 1.430 178.346 176.870 0.076 0.000 1.073 38 L CA 3.208 58.094 54.840 0.076 0.000 0.744 38 L CB 0.185 42.289 42.059 0.075 0.000 0.898 38 L HN -0.354 7.845 8.230 0.141 0.116 0.435 39 I N -0.868 119.736 120.570 0.057 0.000 2.248 39 I HA -0.566 3.630 4.170 0.044 0.000 0.248 39 I C 2.359 178.491 176.117 0.025 0.000 1.107 39 I CA 4.201 65.525 61.300 0.041 0.000 1.373 39 I CB 0.008 38.028 38.000 0.033 0.000 1.055 39 I HN 0.048 8.185 8.210 0.058 0.108 0.418 40 L N -2.192 119.039 121.223 0.013 0.000 2.217 40 L HA -0.213 4.109 4.340 -0.029 0.000 0.211 40 L C 1.381 178.227 176.870 -0.039 0.000 1.107 40 L CA 3.251 58.078 54.840 -0.021 0.000 0.783 40 L CB -0.172 41.876 42.059 -0.018 0.000 0.919 40 L HN 0.305 8.537 8.230 0.021 0.010 0.442 41 W N 0.081 121.244 121.300 -0.228 0.000 2.413 41 W HA -0.310 4.215 4.660 -0.225 0.000 0.315 41 W C 1.906 178.355 176.519 -0.117 0.000 1.186 41 W CA 3.695 60.908 57.345 -0.220 0.000 1.326 41 W CB 0.465 29.762 29.460 -0.272 0.000 1.153 41 W HN -0.545 7.544 8.180 0.078 0.137 0.489 42 I N -1.403 119.227 120.570 0.101 0.000 2.315 42 I HA -0.519 3.645 4.170 -0.010 0.000 0.248 42 I C 1.732 177.808 176.117 -0.068 0.000 1.117 42 I CA 4.088 65.399 61.300 0.018 0.000 1.404 42 I CB 0.060 38.109 38.000 0.083 0.000 1.071 42 I HN -0.094 8.237 8.210 0.202 0.000 0.419 43 L N -0.355 120.836 121.223 -0.053 0.000 2.046 43 L HA -0.376 3.942 4.340 -0.038 0.000 0.208 43 L C 0.993 177.802 176.870 -0.102 0.000 1.077 43 L CA 3.541 58.347 54.840 -0.057 0.000 0.747 43 L CB -0.947 41.092 42.059 -0.034 0.000 0.896 43 L HN -0.255 7.950 8.230 -0.023 0.012 0.432 44 D N -3.161 117.132 120.400 -0.178 0.000 2.219 44 D HA -0.171 4.358 4.640 -0.186 0.000 0.205 44 D C 3.086 179.236 176.300 -0.249 0.000 0.970 44 D CA 2.805 56.662 54.000 -0.238 0.000 0.851 44 D CB -0.137 40.455 40.800 -0.346 0.000 0.943 44 D HN -0.496 7.761 8.370 -0.187 0.000 0.488 45 R N -0.494 119.825 120.500 -0.302 0.000 2.066 45 R HA -0.241 3.918 4.340 -0.302 0.000 0.232 45 R C 1.644 177.783 176.300 -0.269 0.000 1.131 45 R CA 2.174 58.107 56.100 -0.278 0.000 0.955 45 R CB -0.159 30.002 30.300 -0.232 0.000 0.851 45 R HN -0.524 7.421 8.270 -0.307 0.141 0.432 46 L N -4.676 116.388 121.223 -0.265 0.000 2.556 46 L HA -0.271 3.777 4.340 -0.487 0.000 0.230 46 L C 0.361 176.645 176.870 -0.975 0.000 1.163 46 L CA 1.365 55.913 54.840 -0.485 0.000 0.819 46 L CB -0.537 41.372 42.059 -0.250 0.000 0.939 46 L HN -0.712 7.407 8.230 -0.186 0.000 0.452 47 F N -0.070 119.477 119.950 -0.672 0.000 2.462 47 F HA -0.194 3.994 4.527 -0.565 0.000 0.360 47 F C -0.448 175.026 175.800 -0.544 0.000 1.134 47 F CA 0.835 58.500 58.000 -0.559 0.000 1.148 47 F CB -0.311 38.531 39.000 -0.263 0.000 1.147 47 F HN -0.876 7.103 8.300 -0.181 0.213 0.550 48 F N 6.257 126.113 119.950 -0.157 0.000 2.234 48 F HA -0.038 4.467 4.527 -0.037 0.000 0.292 48 F C -0.145 175.645 175.800 -0.016 0.000 1.187 48 F CA -0.007 57.947 58.000 -0.077 0.000 1.128 48 F CB 0.501 39.437 39.000 -0.107 0.000 1.507 48 F HN -0.398 7.179 8.300 -1.206 0.000 0.512 49 K N -2.376 118.141 120.400 0.195 0.000 2.007 49 K HA 0.578 5.080 4.320 0.305 0.000 0.251 49 K C -2.111 174.553 176.600 0.107 0.000 0.799 49 K CA -0.985 55.387 56.287 0.141 0.000 0.656 49 K CB 2.401 34.784 32.500 -0.194 0.000 1.646 49 K HN 0.109 8.484 8.250 0.208 0.000 0.479 50 S N -2.357 113.383 115.700 0.066 0.000 2.548 50 S HA 0.300 4.809 4.470 0.065 0.000 0.278 50 S C -0.833 173.842 174.600 0.125 0.000 1.150 50 S CA -0.598 57.677 58.200 0.125 0.000 0.907 50 S CB 1.785 65.118 63.200 0.223 0.000 1.108 50 S HN -0.051 8.187 8.310 -0.119 0.000 0.459 51 I N 4.561 125.171 120.570 0.067 0.000 2.500 51 I HA -0.244 3.955 4.170 0.048 0.000 0.252 51 I C 0.834 177.024 176.117 0.122 0.000 1.142 51 I CA 2.177 63.486 61.300 0.016 0.000 1.451 51 I CB 0.246 38.158 38.000 -0.146 0.000 1.093 51 I HN 0.370 8.607 8.210 0.045 0.000 0.430 52 Y N 0.540 120.877 120.300 0.062 0.000 2.395 52 Y HA -0.070 4.530 4.550 0.083 0.000 0.293 52 Y C 0.991 177.022 175.900 0.218 0.000 1.123 52 Y CA 2.906 61.069 58.100 0.105 0.000 1.227 52 Y CB -0.618 37.872 38.460 0.051 0.000 1.012 52 Y HN -0.226 8.207 8.280 0.255 0.000 0.552 53 R N -1.423 119.092 120.500 0.025 0.000 2.075 53 R HA -0.270 3.846 4.340 -0.372 0.000 0.226 53 R C 2.383 178.760 176.300 0.129 0.000 1.114 53 R CA 3.000 59.074 56.100 -0.043 0.000 0.972 53 R CB -0.719 29.678 30.300 0.161 0.000 0.869 53 R HN 0.060 8.452 8.270 0.239 0.021 0.437 54 F N -1.445 118.569 119.950 0.107 0.000 2.234 54 F HA -0.250 4.350 4.527 0.122 0.000 0.299 54 F C 2.212 178.102 175.800 0.149 0.000 1.087 54 F CA 2.904 60.998 58.000 0.157 0.000 1.340 54 F CB -0.469 38.658 39.000 0.212 0.000 1.031 54 F HN -0.497 8.259 8.300 0.761 0.000 0.500 55 F N -2.146 117.883 119.950 0.131 0.000 2.293 55 F HA -0.266 4.303 4.527 0.069 0.000 0.297 55 F C 1.756 177.539 175.800 -0.028 0.000 1.089 55 F CA 2.873 60.906 58.000 0.055 0.000 1.377 55 F CB -0.031 39.017 39.000 0.080 0.000 1.051 55 F HN -0.531 8.162 8.300 0.677 0.013 0.511 56 E N -1.503 118.708 120.200 0.018 0.000 2.318 56 E HA -0.186 4.170 4.350 0.010 0.000 0.193 56 E C 0.976 177.566 176.600 -0.017 0.000 0.998 56 E CA 2.255 58.602 56.400 -0.088 0.000 0.859 56 E CB -0.577 28.862 29.700 -0.435 0.000 0.812 56 E HN -0.219 8.106 8.360 -0.057 0.000 0.492 57 H N -0.935 118.047 119.070 -0.146 0.000 2.582 57 H HA 0.096 4.578 4.556 -0.123 0.000 0.269 57 H C 1.252 176.498 175.328 -0.137 0.000 0.962 57 H CA 0.501 56.460 56.048 -0.148 0.000 1.230 57 H CB 1.359 30.999 29.762 -0.203 0.000 1.445 57 H HN -0.278 7.988 8.280 0.029 0.032 0.528 58 G N -0.665 108.027 108.800 -0.180 0.000 2.441 58 G HA2 -0.021 3.741 3.960 -0.330 0.000 0.212 58 G HA3 -0.021 3.876 3.960 -0.215 -0.066 0.212 58 G C 0.239 175.021 174.900 -0.197 0.000 1.164 58 G CA 0.948 45.901 45.100 -0.244 0.000 0.811 58 G HN -0.137 8.018 8.290 -0.074 0.091 0.535 59 L N -1.336 119.801 121.223 -0.144 0.000 2.675 59 L HA -0.084 4.187 4.340 -0.115 0.000 0.239 59 L C -0.114 176.716 176.870 -0.067 0.000 1.151 59 L CA 0.517 55.298 54.840 -0.098 0.000 0.905 59 L CB -0.368 41.663 42.059 -0.046 0.000 1.057 59 L HN -0.581 7.578 8.230 -0.119 0.000 0.435 60 K N 0.000 120.345 120.400 -0.092 0.000 0.000 60 K HA 0.000 4.295 4.320 -0.041 0.000 0.000 60 K CA 0.000 56.251 56.287 -0.061 0.000 0.000 60 K CB 0.000 32.496 32.500 -0.007 0.000 0.000 60 K HN 0.000 8.037 8.250 -0.140 0.129 0.000